3-cyclohexyl-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 347772
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)CCC1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)CCC1CCCCC1
• InChI: InChI=1S/C26H35N5O3/c32-24(10-9-20-6-2-1-3-7-20)30-13-11-23-22(19-30)25(26(33)29-14-16-34-17-15-29)28-31(23)18-21-8-4-5-12-27-21/h4-5,8,12,20H,1-3,6-7,9-11,13-19H2
• InChIKey: QWASUMNMLSIYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-(3-cyclohexylpropanoyl)-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0469992
• LogD (pH = 7.4): 2.1001475
• Log P: 2.1008723
• 摩尔折射率: 140.9589 cm^3
• 极化性: 49.62904 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.28
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6